REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2nzd_1_D DATA FIRST_RESID 28 DATA SEQUENCE KTRKESYAIY VYKVLKQVHP DTGISSKAMS IMNSFVNDVF ERIAGEASRL DATA SEQUENCE AHYNKRSTIT SREIQTAVRL LLPGELAKHA VSEGTKAVTK YTSAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.593 176.600 -0.011 0.000 0.988 28 K CA 0.000 56.281 56.287 -0.009 0.000 0.838 28 K CB 0.000 32.494 32.500 -0.010 0.000 1.064 29 T N 1.410 115.957 114.554 -0.011 0.000 2.934 29 T HA -0.031 4.320 4.350 0.002 0.000 0.321 29 T C 0.186 174.876 174.700 -0.017 0.000 1.080 29 T CA 0.223 62.315 62.100 -0.013 0.000 1.132 29 T CB 0.233 69.093 68.868 -0.012 0.000 1.039 29 T HN 0.463 nan 8.240 nan 0.000 0.543 30 R N 3.272 123.760 120.500 -0.020 0.000 2.347 30 R HA 0.350 4.691 4.340 0.002 0.000 0.304 30 R C -0.359 175.924 176.300 -0.029 0.000 1.072 30 R CA -0.522 55.563 56.100 -0.025 0.000 0.980 30 R CB 0.243 30.527 30.300 -0.026 0.000 0.986 30 R HN 0.539 nan 8.270 nan 0.000 0.448 31 K N 2.978 123.359 120.400 -0.031 0.000 2.473 31 K HA 0.217 4.538 4.320 0.002 0.000 0.246 31 K C -0.933 175.639 176.600 -0.047 0.000 1.011 31 K CA -0.624 55.642 56.287 -0.035 0.000 0.984 31 K CB 1.478 33.964 32.500 -0.024 0.000 1.250 31 K HN 0.555 nan 8.250 nan 0.000 0.454 32 E N 1.886 122.045 120.200 -0.070 0.000 2.502 32 E HA -0.045 4.306 4.350 0.002 0.000 0.261 32 E C -0.055 176.477 176.600 -0.113 0.000 0.974 32 E CA 0.436 56.772 56.400 -0.105 0.000 0.936 32 E CB 0.649 30.252 29.700 -0.161 0.000 0.926 32 E HN 0.779 nan 8.360 nan 0.000 0.459 33 S N 2.015 117.650 115.700 -0.108 0.000 2.740 33 S HA 0.313 4.784 4.470 0.002 0.000 0.300 33 S C -0.372 174.166 174.600 -0.104 0.000 1.147 33 S CA -0.791 57.364 58.200 -0.074 0.000 0.871 33 S CB 0.472 63.688 63.200 0.025 0.000 1.173 33 S HN 0.517 nan 8.310 nan 0.000 0.510 34 Y N 0.489 120.857 120.300 0.113 0.000 2.493 34 Y HA 0.426 4.978 4.550 0.002 0.000 0.275 34 Y C 2.208 178.243 175.900 0.225 0.000 1.183 34 Y CA 0.077 58.309 58.100 0.220 0.000 1.258 34 Y CB -0.434 38.105 38.460 0.132 0.000 1.108 34 Y HN 0.852 nan 8.280 nan 0.000 0.521 35 A N 1.078 124.031 122.820 0.222 0.000 1.883 35 A HA -0.232 4.089 4.320 0.002 0.000 0.217 35 A C 2.169 179.814 177.584 0.102 0.000 1.186 35 A CA 2.227 54.350 52.037 0.143 0.000 0.624 35 A CB -0.953 18.081 19.000 0.058 0.000 0.822 35 A HN 0.666 nan 8.150 nan 0.000 0.444 36 I N -3.952 116.587 120.570 -0.052 0.000 2.394 36 I HA -0.213 3.959 4.170 0.002 0.000 0.251 36 I C 2.285 178.316 176.117 -0.145 0.000 1.136 36 I CA 1.574 62.768 61.300 -0.177 0.000 1.425 36 I CB -0.602 37.166 38.000 -0.387 0.000 1.079 36 I HN 0.328 nan 8.210 nan 0.000 0.425 37 Y N 1.348 121.734 120.300 0.144 0.000 2.200 37 Y HA -0.096 4.455 4.550 0.001 0.000 0.290 37 Y C 2.739 178.730 175.900 0.151 0.000 1.137 37 Y CA 1.362 59.551 58.100 0.149 0.000 1.163 37 Y CB -0.703 37.865 38.460 0.181 0.000 0.988 37 Y HN -0.033 nan 8.280 nan 0.000 0.518 38 V N -0.844 119.254 119.914 0.307 0.000 2.358 38 V HA -0.317 3.804 4.120 0.002 0.000 0.246 38 V C 1.973 178.179 176.094 0.186 0.000 1.047 38 V CA 1.933 64.370 62.300 0.227 0.000 1.035 38 V CB -0.780 31.177 31.823 0.224 0.000 0.658 38 V HN 0.451 nan 8.190 nan 0.000 0.452 39 Y N 0.986 121.327 120.300 0.068 0.000 2.200 39 Y HA -0.208 4.343 4.550 0.002 0.000 0.290 39 Y C 2.503 178.423 175.900 0.033 0.000 1.137 39 Y CA 1.790 59.913 58.100 0.038 0.000 1.163 39 Y CB -0.147 38.319 38.460 0.009 0.000 0.988 39 Y HN 0.148 nan 8.280 nan 0.000 0.518 40 K N -0.662 119.817 120.400 0.133 0.000 2.044 40 K HA -0.201 4.120 4.320 0.002 0.000 0.210 40 K C 1.928 178.521 176.600 -0.012 0.000 1.049 40 K CA 2.020 58.337 56.287 0.051 0.000 0.927 40 K CB -0.516 32.042 32.500 0.097 0.000 0.713 40 K HN 0.187 nan 8.250 nan 0.000 0.443 41 V N 1.416 121.349 119.914 0.031 0.000 2.427 41 V HA -0.203 3.918 4.120 0.002 0.000 0.248 41 V C 2.113 178.185 176.094 -0.037 0.000 1.051 41 V CA 1.261 63.571 62.300 0.016 0.000 1.048 41 V CB -0.365 31.493 31.823 0.058 0.000 0.666 41 V HN 0.284 nan 8.190 nan 0.000 0.456 42 L N 0.059 121.241 121.223 -0.069 0.000 2.079 42 L HA -0.136 4.205 4.340 0.002 0.000 0.210 42 L C 2.324 179.104 176.870 -0.149 0.000 1.081 42 L CA 1.975 56.754 54.840 -0.102 0.000 0.752 42 L CB -0.656 41.311 42.059 -0.154 0.000 0.896 42 L HN 0.106 nan 8.230 nan 0.000 0.433 43 K N -0.326 119.939 120.400 -0.225 0.000 2.103 43 K HA -0.073 4.249 4.320 0.002 0.000 0.204 43 K C 2.095 178.633 176.600 -0.104 0.000 1.052 43 K CA 1.344 57.514 56.287 -0.195 0.000 0.945 43 K CB -0.358 32.010 32.500 -0.221 0.000 0.722 43 K HN 0.560 nan 8.250 nan 0.000 0.443 44 Q N 0.412 120.162 119.800 -0.084 0.000 2.096 44 Q HA -0.136 4.205 4.340 0.002 0.000 0.204 44 Q C 2.060 177.999 176.000 -0.102 0.000 0.982 44 Q CA 1.969 57.730 55.803 -0.069 0.000 0.850 44 Q CB -0.163 28.547 28.738 -0.047 0.000 0.901 44 Q HN 0.290 nan 8.270 nan 0.000 0.422 45 V N -3.387 116.444 119.914 -0.138 0.000 2.685 45 V HA 0.039 4.160 4.120 0.002 0.000 0.244 45 V C 0.631 176.439 176.094 -0.476 0.000 1.054 45 V CA 0.781 62.914 62.300 -0.278 0.000 1.076 45 V CB 0.108 31.762 31.823 -0.282 0.000 0.725 45 V HN 0.248 nan 8.190 nan 0.000 0.467 46 H N 0.613 119.648 119.070 -0.059 0.000 2.569 46 H HA 0.392 4.949 4.556 0.002 0.000 0.247 46 H C -2.344 172.943 175.328 -0.068 0.000 1.346 46 H CA -1.659 54.356 56.048 -0.055 0.000 1.502 46 H CB 1.489 31.220 29.762 -0.051 0.000 1.512 46 H HN 0.265 nan 8.280 nan 0.000 0.502 47 P HA -0.129 nan 4.420 nan 0.000 0.220 47 P C 0.737 178.036 177.300 -0.002 0.000 1.144 47 P CA 1.300 64.393 63.100 -0.011 0.000 0.800 47 P CB 0.518 32.213 31.700 -0.008 0.000 0.772 48 D N -2.624 117.790 120.400 0.023 0.000 2.398 48 D HA 0.071 4.712 4.640 0.002 0.000 0.210 48 D C 0.050 176.354 176.300 0.008 0.000 1.094 48 D CA 0.482 54.491 54.000 0.014 0.000 0.839 48 D CB 0.124 40.933 40.800 0.016 0.000 0.963 48 D HN 0.115 nan 8.370 nan 0.000 0.506 49 T N 0.135 114.692 114.554 0.004 0.000 2.829 49 T HA 0.605 4.956 4.350 0.002 0.000 0.282 49 T C 0.583 175.280 174.700 -0.005 0.000 0.990 49 T CA -0.701 61.389 62.100 -0.016 0.000 1.028 49 T CB 2.160 70.995 68.868 -0.055 0.000 0.951 49 T HN -0.027 nan 8.240 nan 0.000 0.460 50 G N 1.169 109.982 108.800 0.022 0.000 2.511 50 G HA2 0.720 4.682 3.960 0.002 0.000 0.316 50 G HA3 0.720 4.682 3.960 0.002 0.000 0.316 50 G C -1.156 173.785 174.900 0.070 0.000 1.210 50 G CA -0.722 44.425 45.100 0.078 0.000 0.969 50 G HN 0.803 nan 8.290 nan 0.000 0.492 51 I N 0.230 120.876 120.570 0.125 0.000 2.498 51 I HA 0.430 4.601 4.170 0.002 0.000 0.290 51 I C 0.588 176.755 176.117 0.083 0.000 1.032 51 I CA -0.749 60.609 61.300 0.096 0.000 1.073 51 I CB 2.011 40.084 38.000 0.122 0.000 1.251 51 I HN 0.637 nan 8.210 nan 0.000 0.426 52 S N 3.896 119.626 115.700 0.050 0.000 2.593 52 S HA 0.131 4.603 4.470 0.002 0.000 0.269 52 S C 1.194 175.817 174.600 0.038 0.000 1.334 52 S CA 0.150 58.372 58.200 0.036 0.000 1.015 52 S CB 1.491 64.705 63.200 0.022 0.000 0.912 52 S HN 0.781 nan 8.310 nan 0.000 0.541 53 S N 2.070 117.787 115.700 0.027 0.000 2.406 53 S HA -0.079 4.392 4.470 0.002 0.000 0.228 53 S C 1.605 176.223 174.600 0.031 0.000 1.020 53 S CA 0.693 58.909 58.200 0.027 0.000 0.965 53 S CB -0.577 62.631 63.200 0.013 0.000 0.798 53 S HN 0.791 nan 8.310 nan 0.000 0.488 54 K N 1.737 122.152 120.400 0.025 0.000 2.032 54 K HA 0.031 4.352 4.320 0.002 0.000 0.209 54 K C 2.497 179.116 176.600 0.032 0.000 1.048 54 K CA 1.323 57.625 56.287 0.026 0.000 0.927 54 K CB -0.561 31.950 32.500 0.019 0.000 0.712 54 K HN 0.492 nan 8.250 nan 0.000 0.441 55 A N 0.766 123.605 122.820 0.032 0.000 1.972 55 A HA -0.173 4.148 4.320 0.002 0.000 0.219 55 A C 2.044 179.660 177.584 0.053 0.000 1.169 55 A CA 1.413 53.470 52.037 0.034 0.000 0.635 55 A CB -0.344 18.672 19.000 0.027 0.000 0.810 55 A HN 0.260 nan 8.150 nan 0.000 0.446 56 M N -0.578 119.060 119.600 0.064 0.000 2.200 56 M HA 0.004 4.485 4.480 0.002 0.000 0.265 56 M C 2.189 178.543 176.300 0.089 0.000 1.066 56 M CA 1.899 57.251 55.300 0.086 0.000 1.127 56 M CB -0.654 31.997 32.600 0.085 0.000 1.379 56 M HN 0.310 nan 8.290 nan 0.000 0.420 57 S N 0.116 115.857 115.700 0.069 0.000 2.359 57 S HA -0.137 4.334 4.470 0.002 0.000 0.224 57 S C 1.889 176.539 174.600 0.082 0.000 1.035 57 S CA 1.805 60.047 58.200 0.069 0.000 1.018 57 S CB -0.511 62.719 63.200 0.050 0.000 0.876 57 S HN 0.587 nan 8.310 nan 0.000 0.448 58 I N 1.166 121.779 120.570 0.072 0.000 2.286 58 I HA -0.199 3.972 4.170 0.002 0.000 0.248 58 I C 2.489 178.680 176.117 0.124 0.000 1.115 58 I CA 0.987 62.335 61.300 0.080 0.000 1.392 58 I CB -0.279 37.748 38.000 0.046 0.000 1.065 58 I HN 0.336 nan 8.210 nan 0.000 0.418 59 M N 0.090 119.765 119.600 0.124 0.000 2.117 59 M HA -0.198 4.283 4.480 0.002 0.000 0.262 59 M C 2.128 178.562 176.300 0.223 0.000 1.065 59 M CA 1.637 57.048 55.300 0.184 0.000 1.114 59 M CB -1.645 31.046 32.600 0.152 0.000 1.361 59 M HN 0.250 nan 8.290 nan 0.000 0.408 60 N N 0.286 119.095 118.700 0.181 0.000 2.120 60 N HA -0.096 4.646 4.740 0.002 0.000 0.188 60 N C 1.602 177.206 175.510 0.157 0.000 1.024 60 N CA 1.777 54.944 53.050 0.195 0.000 0.852 60 N CB -0.049 38.548 38.487 0.184 0.000 1.003 60 N HN 0.184 nan 8.380 nan 0.000 0.424 61 S N -0.402 115.384 115.700 0.143 0.000 2.356 61 S HA -0.091 4.380 4.470 0.002 0.000 0.223 61 S C 1.589 176.266 174.600 0.129 0.000 1.032 61 S CA 0.919 59.191 58.200 0.121 0.000 1.005 61 S CB -0.556 62.712 63.200 0.114 0.000 0.867 61 S HN 0.495 nan 8.310 nan 0.000 0.449 62 F N 2.806 122.768 119.950 0.020 0.000 2.095 62 F HA -0.170 4.358 4.527 0.002 0.000 0.298 62 F C 2.075 177.857 175.800 -0.030 0.000 1.104 62 F CA 1.251 59.252 58.000 0.001 0.000 1.232 62 F CB -0.703 38.297 39.000 0.001 0.000 0.987 62 F HN -0.014 nan 8.300 nan 0.000 0.475 63 V N 1.125 120.895 119.914 -0.239 0.000 2.295 63 V HA -0.336 3.786 4.120 0.002 0.000 0.246 63 V C 2.311 178.187 176.094 -0.364 0.000 1.049 63 V CA 2.187 64.192 62.300 -0.490 0.000 1.024 63 V CB -1.028 30.381 31.823 -0.690 0.000 0.648 63 V HN 0.401 nan 8.190 nan 0.000 0.447 64 N N 0.319 118.929 118.700 -0.149 0.000 2.104 64 N HA -0.211 4.531 4.740 0.002 0.000 0.190 64 N C 1.726 177.254 175.510 0.031 0.000 1.024 64 N CA 1.898 54.950 53.050 0.003 0.000 0.853 64 N CB -0.410 38.121 38.487 0.074 0.000 1.008 64 N HN 0.567 nan 8.380 nan 0.000 0.424 65 D N 0.973 121.355 120.400 -0.029 0.000 2.092 65 D HA -0.107 4.534 4.640 0.002 0.000 0.193 65 D C 1.962 178.222 176.300 -0.068 0.000 0.994 65 D CA 0.861 54.847 54.000 -0.023 0.000 0.828 65 D CB -0.085 40.713 40.800 -0.004 0.000 0.963 65 D HN -0.044 nan 8.370 nan 0.000 0.450 66 V N 0.305 120.093 119.914 -0.211 0.000 2.358 66 V HA -0.152 3.969 4.120 0.002 0.000 0.246 66 V C 2.232 178.253 176.094 -0.122 0.000 1.047 66 V CA 1.624 63.789 62.300 -0.225 0.000 1.035 66 V CB -0.818 30.737 31.823 -0.448 0.000 0.658 66 V HN 0.241 nan 8.190 nan 0.000 0.452 67 F N 1.616 121.433 119.950 -0.222 0.000 2.027 67 F HA -0.290 4.238 4.527 0.001 0.000 0.297 67 F C 2.453 178.199 175.800 -0.091 0.000 1.129 67 F CA 2.508 60.421 58.000 -0.145 0.000 1.195 67 F CB -0.350 38.578 39.000 -0.120 0.000 0.960 67 F HN 0.181 nan 8.300 nan 0.000 0.485 68 E N -0.031 120.260 120.200 0.152 0.000 2.097 68 E HA -0.260 4.091 4.350 0.002 0.000 0.196 68 E C 2.249 178.792 176.600 -0.094 0.000 1.000 68 E CA 1.733 58.156 56.400 0.039 0.000 0.804 68 E CB -0.225 29.549 29.700 0.123 0.000 0.740 68 E HN 0.502 nan 8.360 nan 0.000 0.454 69 R N 0.179 120.631 120.500 -0.080 0.000 2.092 69 R HA -0.070 4.271 4.340 0.002 0.000 0.231 69 R C 2.386 178.609 176.300 -0.128 0.000 1.119 69 R CA 0.991 57.040 56.100 -0.084 0.000 0.970 69 R CB -0.293 29.974 30.300 -0.055 0.000 0.864 69 R HN 0.230 nan 8.270 nan 0.000 0.440 70 I N 0.854 121.313 120.570 -0.184 0.000 2.193 70 I HA -0.200 3.971 4.170 0.002 0.000 0.240 70 I C 2.707 178.677 176.117 -0.245 0.000 1.084 70 I CA 1.119 62.301 61.300 -0.197 0.000 1.365 70 I CB -0.495 37.383 38.000 -0.204 0.000 1.064 70 I HN 0.125 nan 8.210 nan 0.000 0.410 71 A N 1.148 123.735 122.820 -0.390 0.000 1.892 71 A HA -0.204 4.117 4.320 0.002 0.000 0.218 71 A C 2.420 179.876 177.584 -0.213 0.000 1.188 71 A CA 2.216 54.028 52.037 -0.374 0.000 0.631 71 A CB -1.616 17.025 19.000 -0.598 0.000 0.822 71 A HN 0.487 nan 8.150 nan 0.000 0.447 72 G N -0.522 108.176 108.800 -0.170 0.000 2.514 72 G HA2 -0.268 3.693 3.960 0.002 0.000 0.217 72 G HA3 -0.268 3.693 3.960 0.002 0.000 0.217 72 G C 1.384 176.216 174.900 -0.113 0.000 1.198 72 G CA 1.086 46.121 45.100 -0.110 0.000 0.780 72 G HN 0.475 nan 8.290 nan 0.000 0.565 73 E N 0.902 121.037 120.200 -0.108 0.000 2.097 73 E HA -0.187 4.164 4.350 0.002 0.000 0.196 73 E C 2.940 179.464 176.600 -0.127 0.000 1.000 73 E CA 1.258 57.598 56.400 -0.099 0.000 0.804 73 E CB -0.725 28.931 29.700 -0.074 0.000 0.740 73 E HN 0.372 nan 8.360 nan 0.000 0.454 74 A N 0.757 123.497 122.820 -0.133 0.000 1.902 74 A HA -0.195 4.126 4.320 0.002 0.000 0.217 74 A C 2.455 179.957 177.584 -0.137 0.000 1.181 74 A CA 2.046 54.004 52.037 -0.131 0.000 0.623 74 A CB -0.718 18.199 19.000 -0.139 0.000 0.818 74 A HN 0.262 nan 8.150 nan 0.000 0.443 75 S N -0.891 114.736 115.700 -0.122 0.000 2.353 75 S HA -0.211 4.261 4.470 0.002 0.000 0.222 75 S C 2.224 176.781 174.600 -0.071 0.000 1.035 75 S CA 1.702 59.862 58.200 -0.066 0.000 1.025 75 S CB -0.314 62.865 63.200 -0.035 0.000 0.902 75 S HN 0.600 nan 8.310 nan 0.000 0.440 76 R N -0.037 120.333 120.500 -0.216 0.000 2.080 76 R HA -0.083 4.258 4.340 0.002 0.000 0.236 76 R C 2.349 178.149 176.300 -0.834 0.000 1.137 76 R CA 1.682 57.440 56.100 -0.569 0.000 0.943 76 R CB -0.706 29.245 30.300 -0.582 0.000 0.846 76 R HN 0.392 nan 8.270 nan 0.000 0.431 77 L N 0.627 121.566 121.223 -0.473 0.000 1.997 77 L HA -0.258 4.083 4.340 0.002 0.000 0.216 77 L C 2.232 179.000 176.870 -0.170 0.000 1.074 77 L CA 2.356 57.041 54.840 -0.258 0.000 0.763 77 L CB -0.775 41.213 42.059 -0.118 0.000 0.890 77 L HN 0.238 nan 8.230 nan 0.000 0.434 78 A N -1.732 120.988 122.820 -0.166 0.000 1.908 78 A HA -0.271 4.050 4.320 0.002 0.000 0.218 78 A C 2.256 179.750 177.584 -0.150 0.000 1.181 78 A CA 1.879 53.825 52.037 -0.152 0.000 0.627 78 A CB -1.028 17.855 19.000 -0.195 0.000 0.818 78 A HN 0.711 nan 8.150 nan 0.000 0.445 79 H N -1.769 117.213 119.070 -0.145 0.000 2.353 79 H HA -0.145 4.413 4.556 0.002 0.000 0.300 79 H C 1.933 177.310 175.328 0.080 0.000 1.090 79 H CA 1.900 57.912 56.048 -0.059 0.000 1.327 79 H CB -0.366 29.344 29.762 -0.087 0.000 1.383 79 H HN 0.787 nan 8.280 nan 0.000 0.508 80 Y N 0.618 120.979 120.300 0.102 0.000 2.333 80 Y HA -0.116 4.435 4.550 0.003 0.000 0.290 80 Y C 1.730 177.646 175.900 0.027 0.000 1.144 80 Y CA 0.282 58.413 58.100 0.053 0.000 1.228 80 Y CB 0.132 38.611 38.460 0.032 0.000 0.985 80 Y HN 0.231 nan 8.280 nan 0.000 0.542 81 N N 0.081 118.873 118.700 0.155 0.000 2.203 81 N HA 0.041 4.783 4.740 0.002 0.000 0.207 81 N C -0.224 175.308 175.510 0.037 0.000 1.130 81 N CA 0.193 53.288 53.050 0.076 0.000 0.861 81 N CB 0.506 39.020 38.487 0.045 0.000 1.005 81 N HN 0.139 nan 8.380 nan 0.000 0.507 82 K N 0.709 121.132 120.400 0.039 0.000 3.117 82 K HA -0.143 4.178 4.320 0.002 0.000 0.269 82 K C -0.689 175.890 176.600 -0.034 0.000 1.098 82 K CA 0.625 56.918 56.287 0.010 0.000 0.785 82 K CB -0.668 31.846 32.500 0.023 0.000 1.242 82 K HN 0.148 nan 8.250 nan 0.000 0.491 83 R N -0.236 120.219 120.500 -0.076 0.000 2.604 83 R HA 0.312 4.654 4.340 0.002 0.000 0.287 83 R C 0.961 177.168 176.300 -0.156 0.000 0.970 83 R CA -0.150 55.894 56.100 -0.092 0.000 0.946 83 R CB 1.602 31.854 30.300 -0.080 0.000 1.127 83 R HN 0.238 nan 8.270 nan 0.000 0.473 84 S N -1.155 114.473 115.700 -0.119 0.000 2.559 84 S HA 0.134 4.605 4.470 0.002 0.000 0.226 84 S C 0.164 174.701 174.600 -0.106 0.000 1.000 84 S CA -0.322 57.800 58.200 -0.129 0.000 0.948 84 S CB 0.449 63.602 63.200 -0.078 0.000 0.870 84 S HN 0.484 nan 8.310 nan 0.000 0.497 85 T N 2.321 116.817 114.554 -0.096 0.000 2.848 85 T HA 0.569 4.920 4.350 0.002 0.000 0.285 85 T C -0.676 173.976 174.700 -0.080 0.000 0.995 85 T CA -0.446 61.610 62.100 -0.072 0.000 0.970 85 T CB 1.602 70.440 68.868 -0.049 0.000 0.976 85 T HN 0.193 nan 8.240 nan 0.000 0.441 86 I N 3.835 124.361 120.570 -0.074 0.000 2.304 86 I HA 0.349 4.520 4.170 0.002 0.000 0.291 86 I C 0.975 177.056 176.117 -0.061 0.000 1.018 86 I CA -0.327 60.928 61.300 -0.076 0.000 1.260 86 I CB 1.112 39.061 38.000 -0.085 0.000 1.390 86 I HN 0.751 nan 8.210 nan 0.000 0.475 87 T N 0.617 115.137 114.554 -0.057 0.000 2.938 87 T HA 0.206 4.557 4.350 0.002 0.000 0.285 87 T C 1.243 175.913 174.700 -0.050 0.000 1.028 87 T CA -0.150 61.922 62.100 -0.046 0.000 1.005 87 T CB 1.602 70.449 68.868 -0.034 0.000 1.157 87 T HN 0.543 nan 8.240 nan 0.000 0.550 88 S N 0.047 115.720 115.700 -0.044 0.000 2.420 88 S HA -0.243 4.228 4.470 0.002 0.000 0.237 88 S C 1.990 176.567 174.600 -0.039 0.000 1.023 88 S CA 1.286 59.459 58.200 -0.045 0.000 0.991 88 S CB -0.742 62.436 63.200 -0.037 0.000 0.792 88 S HN 0.785 nan 8.310 nan 0.000 0.488 89 R N 0.619 121.099 120.500 -0.033 0.000 2.115 89 R HA -0.004 4.337 4.340 0.002 0.000 0.226 89 R C 1.988 178.266 176.300 -0.036 0.000 1.100 89 R CA 1.401 57.483 56.100 -0.029 0.000 0.980 89 R CB -0.128 30.159 30.300 -0.022 0.000 0.875 89 R HN 0.401 nan 8.270 nan 0.000 0.445 90 E N 0.380 120.552 120.200 -0.047 0.000 2.072 90 E HA -0.096 4.256 4.350 0.002 0.000 0.190 90 E C 1.768 178.328 176.600 -0.067 0.000 0.982 90 E CA 0.764 57.129 56.400 -0.058 0.000 0.803 90 E CB -0.028 29.628 29.700 -0.074 0.000 0.755 90 E HN 0.240 nan 8.360 nan 0.000 0.453 91 I N 0.917 121.444 120.570 -0.072 0.000 2.264 91 I HA -0.274 3.897 4.170 0.002 0.000 0.248 91 I C 2.382 178.461 176.117 -0.064 0.000 1.111 91 I CA 1.444 62.695 61.300 -0.082 0.000 1.382 91 I CB -1.036 36.914 38.000 -0.084 0.000 1.060 91 I HN 0.271 nan 8.210 nan 0.000 0.418 92 Q N 0.472 120.244 119.800 -0.048 0.000 2.119 92 Q HA -0.158 4.183 4.340 0.002 0.000 0.201 92 Q C 2.095 178.076 176.000 -0.031 0.000 0.972 92 Q CA 2.052 57.834 55.803 -0.035 0.000 0.847 92 Q CB 0.113 28.835 28.738 -0.027 0.000 0.903 92 Q HN 0.426 nan 8.270 nan 0.000 0.433 93 T N 0.509 115.044 114.554 -0.032 0.000 2.777 93 T HA -0.061 4.290 4.350 0.002 0.000 0.266 93 T C 1.794 176.478 174.700 -0.027 0.000 1.040 93 T CA 1.059 63.145 62.100 -0.023 0.000 1.141 93 T CB -0.359 68.498 68.868 -0.018 0.000 0.868 93 T HN 0.457 nan 8.240 nan 0.000 0.444 94 A N 1.127 123.920 122.820 -0.044 0.000 1.908 94 A HA -0.097 4.224 4.320 0.002 0.000 0.218 94 A C 2.578 180.135 177.584 -0.046 0.000 1.181 94 A CA 1.537 53.542 52.037 -0.054 0.000 0.627 94 A CB -1.151 17.799 19.000 -0.084 0.000 0.818 94 A HN 0.349 nan 8.150 nan 0.000 0.445 95 V N -0.243 119.644 119.914 -0.045 0.000 2.295 95 V HA -0.277 3.844 4.120 0.002 0.000 0.246 95 V C 2.651 178.734 176.094 -0.019 0.000 1.049 95 V CA 2.340 64.620 62.300 -0.034 0.000 1.024 95 V CB -0.757 31.047 31.823 -0.031 0.000 0.648 95 V HN 0.537 nan 8.190 nan 0.000 0.447 96 R N -0.703 119.787 120.500 -0.017 0.000 2.120 96 R HA -0.068 4.273 4.340 0.002 0.000 0.234 96 R C 2.239 178.536 176.300 -0.005 0.000 1.123 96 R CA 1.218 57.313 56.100 -0.009 0.000 0.975 96 R CB -0.282 30.012 30.300 -0.010 0.000 0.866 96 R HN 0.439 nan 8.270 nan 0.000 0.446 97 L N -0.149 121.070 121.223 -0.007 0.000 2.109 97 L HA -0.146 4.195 4.340 0.002 0.000 0.207 97 L C 2.132 179.001 176.870 -0.001 0.000 1.086 97 L CA 0.662 55.502 54.840 -0.000 0.000 0.760 97 L CB -0.135 41.925 42.059 0.002 0.000 0.910 97 L HN 0.186 nan 8.230 nan 0.000 0.437 98 L N -0.897 120.321 121.223 -0.009 0.000 2.168 98 L HA 0.134 4.475 4.340 0.002 0.000 0.203 98 L C 0.743 177.616 176.870 0.005 0.000 1.078 98 L CA 0.967 55.802 54.840 -0.007 0.000 0.780 98 L CB 0.256 42.301 42.059 -0.024 0.000 0.939 98 L HN -0.044 nan 8.230 nan 0.000 0.451 99 L N 1.126 122.353 121.223 0.007 0.000 2.334 99 L HA 0.380 4.721 4.340 0.002 0.000 0.277 99 L C -2.049 174.834 176.870 0.022 0.000 1.075 99 L CA -2.076 52.777 54.840 0.021 0.000 0.804 99 L CB 0.401 42.476 42.059 0.026 0.000 1.174 99 L HN 0.002 nan 8.230 nan 0.000 0.438 100 P HA 0.158 nan 4.420 nan 0.000 0.279 100 P C 0.739 178.054 177.300 0.025 0.000 1.239 100 P CA 0.058 63.173 63.100 0.024 0.000 0.789 100 P CB 1.154 32.870 31.700 0.027 0.000 0.933 101 G N 3.002 111.812 108.800 0.016 0.000 2.713 101 G HA2 -0.441 3.520 3.960 0.002 0.000 0.368 101 G HA3 -0.441 3.520 3.960 0.002 0.000 0.368 101 G C 1.293 176.202 174.900 0.016 0.000 1.095 101 G CA 1.373 46.480 45.100 0.012 0.000 0.935 101 G HN 0.534 nan 8.290 nan 0.000 0.696 102 E N 0.686 120.907 120.200 0.036 0.000 2.208 102 E HA 0.152 4.503 4.350 0.002 0.000 0.193 102 E C 2.764 179.440 176.600 0.126 0.000 0.988 102 E CA 1.055 57.494 56.400 0.064 0.000 0.828 102 E CB -0.263 29.494 29.700 0.095 0.000 0.763 102 E HN 0.569 nan 8.360 nan 0.000 0.478 103 L N -0.654 120.631 121.223 0.103 0.000 2.156 103 L HA -0.013 4.329 4.340 0.002 0.000 0.208 103 L C 2.339 179.262 176.870 0.087 0.000 1.095 103 L CA 0.831 55.742 54.840 0.118 0.000 0.770 103 L CB -0.437 41.674 42.059 0.087 0.000 0.914 103 L HN 0.146 nan 8.230 nan 0.000 0.439 104 A N 0.314 123.160 122.820 0.044 0.000 1.858 104 A HA -0.264 4.058 4.320 0.002 0.000 0.216 104 A C 2.377 179.959 177.584 -0.003 0.000 1.190 104 A CA 1.953 54.001 52.037 0.018 0.000 0.617 104 A CB -0.506 18.497 19.000 0.004 0.000 0.827 104 A HN 0.282 nan 8.150 nan 0.000 0.443 105 K N -1.156 119.219 120.400 -0.041 0.000 2.034 105 K HA -0.294 4.027 4.320 0.002 0.000 0.214 105 K C 1.901 178.412 176.600 -0.149 0.000 1.051 105 K CA 2.312 58.522 56.287 -0.127 0.000 0.931 105 K CB -0.335 32.035 32.500 -0.218 0.000 0.715 105 K HN 0.739 nan 8.250 nan 0.000 0.446 106 H N -1.130 117.942 119.070 0.005 0.000 2.436 106 H HA 0.043 4.600 4.556 0.002 0.000 0.294 106 H C 1.865 177.196 175.328 0.004 0.000 1.048 106 H CA 1.005 57.056 56.048 0.005 0.000 1.353 106 H CB 0.138 29.904 29.762 0.008 0.000 1.414 106 H HN 0.372 nan 8.280 nan 0.000 0.536 107 A N 0.347 123.235 122.820 0.114 0.000 1.898 107 A HA -0.108 4.213 4.320 0.002 0.000 0.216 107 A C 2.465 180.069 177.584 0.034 0.000 1.181 107 A CA 1.316 53.391 52.037 0.064 0.000 0.620 107 A CB -0.704 18.321 19.000 0.041 0.000 0.819 107 A HN 0.222 nan 8.150 nan 0.000 0.442 108 V N -0.295 119.630 119.914 0.018 0.000 2.295 108 V HA -0.232 3.889 4.120 0.002 0.000 0.246 108 V C 2.803 178.900 176.094 0.006 0.000 1.049 108 V CA 2.307 64.608 62.300 0.001 0.000 1.024 108 V CB -0.893 30.922 31.823 -0.013 0.000 0.648 108 V HN 0.556 nan 8.190 nan 0.000 0.447 109 S N -0.658 115.049 115.700 0.011 0.000 2.359 109 S HA -0.248 4.223 4.470 0.002 0.000 0.222 109 S C 2.020 176.640 174.600 0.033 0.000 1.038 109 S CA 1.681 59.894 58.200 0.022 0.000 1.051 109 S CB -0.373 62.849 63.200 0.037 0.000 0.944 109 S HN 0.607 nan 8.310 nan 0.000 0.433 110 E N 0.261 120.490 120.200 0.047 0.000 2.160 110 E HA -0.119 4.232 4.350 0.002 0.000 0.195 110 E C 2.222 178.835 176.600 0.022 0.000 0.991 110 E CA 1.078 57.501 56.400 0.039 0.000 0.810 110 E CB -0.512 29.213 29.700 0.043 0.000 0.742 110 E HN 0.569 nan 8.360 nan 0.000 0.466 111 G N 0.591 109.399 108.800 0.014 0.000 2.404 111 G HA2 -0.222 3.739 3.960 0.002 0.000 0.214 111 G HA3 -0.222 3.739 3.960 0.002 0.000 0.214 111 G C 1.687 176.588 174.900 0.002 0.000 1.189 111 G CA 1.280 46.380 45.100 -0.001 0.000 0.789 111 G HN 0.205 nan 8.290 nan 0.000 0.533 112 T N 0.648 115.206 114.554 0.006 0.000 2.652 112 T HA -0.141 4.210 4.350 0.002 0.000 0.267 112 T C 2.218 176.930 174.700 0.021 0.000 1.039 112 T CA 1.635 63.742 62.100 0.010 0.000 1.153 112 T CB -0.223 68.650 68.868 0.008 0.000 0.863 112 T HN 0.387 nan 8.240 nan 0.000 0.428 113 K N 1.077 121.491 120.400 0.024 0.000 2.074 113 K HA -0.124 4.197 4.320 0.002 0.000 0.209 113 K C 2.419 179.043 176.600 0.040 0.000 1.048 113 K CA 1.431 57.736 56.287 0.031 0.000 0.926 113 K CB -0.321 32.197 32.500 0.030 0.000 0.713 113 K HN 0.315 nan 8.250 nan 0.000 0.444 114 A N 0.317 123.159 122.820 0.036 0.000 1.929 114 A HA -0.048 4.273 4.320 0.002 0.000 0.216 114 A C 2.198 179.826 177.584 0.072 0.000 1.176 114 A CA 1.238 53.303 52.037 0.046 0.000 0.628 114 A CB -0.356 18.657 19.000 0.020 0.000 0.816 114 A HN 0.174 nan 8.150 nan 0.000 0.444 115 V N -0.231 119.712 119.914 0.048 0.000 2.323 115 V HA -0.199 3.922 4.120 0.002 0.000 0.244 115 V C 2.758 178.926 176.094 0.124 0.000 1.041 115 V CA 2.429 64.770 62.300 0.069 0.000 1.025 115 V CB -1.148 30.687 31.823 0.019 0.000 0.656 115 V HN 0.604 nan 8.190 nan 0.000 0.451 116 T N 0.036 114.636 114.554 0.077 0.000 2.607 116 T HA -0.335 4.016 4.350 0.002 0.000 0.267 116 T C 1.923 176.667 174.700 0.074 0.000 1.049 116 T CA 2.239 64.378 62.100 0.065 0.000 1.162 116 T CB -0.320 68.572 68.868 0.041 0.000 0.863 116 T HN 0.478 nan 8.240 nan 0.000 0.424 117 K N -0.198 120.250 120.400 0.078 0.000 2.152 117 K HA -0.161 4.160 4.320 0.002 0.000 0.206 117 K C 2.155 178.812 176.600 0.094 0.000 1.048 117 K CA 1.177 57.507 56.287 0.071 0.000 0.933 117 K CB -0.303 32.237 32.500 0.067 0.000 0.721 117 K HN 0.480 nan 8.250 nan 0.000 0.447 118 Y N 1.097 121.401 120.300 0.007 0.000 2.243 118 Y HA -0.117 4.433 4.550 0.001 0.000 0.293 118 Y C 2.041 177.944 175.900 0.005 0.000 1.124 118 Y CA 1.947 60.051 58.100 0.007 0.000 1.159 118 Y CB -0.319 38.145 38.460 0.006 0.000 1.008 118 Y HN 0.038 nan 8.280 nan 0.000 0.527 119 T N -0.427 114.190 114.554 0.106 0.000 2.720 119 T HA -0.212 4.139 4.350 0.002 0.000 0.268 119 T C 1.934 176.601 174.700 -0.054 0.000 1.037 119 T CA 1.905 64.021 62.100 0.027 0.000 1.144 119 T CB -0.586 68.324 68.868 0.070 0.000 0.864 119 T HN 0.545 nan 8.240 nan 0.000 0.444 120 S N 0.753 116.431 115.700 -0.038 0.000 2.562 120 S HA 0.385 4.856 4.470 0.002 0.000 0.221 120 S C 1.428 175.985 174.600 -0.071 0.000 0.975 120 S CA 0.188 58.363 58.200 -0.042 0.000 0.918 120 S CB -0.005 63.185 63.200 -0.016 0.000 0.772 120 S HN 0.419 nan 8.310 nan 0.000 0.531 121 A N 0.832 123.578 122.820 -0.124 0.000 2.842 121 A HA 0.623 4.944 4.320 0.002 0.000 0.298 121 A C 0.191 177.666 177.584 -0.182 0.000 1.293 121 A CA -0.607 51.351 52.037 -0.130 0.000 0.959 121 A CB -0.112 18.824 19.000 -0.106 0.000 1.119 121 A HN 0.489 nan 8.150 nan 0.000 0.564 122 K N 0.000 120.301 120.400 -0.165 0.000 2.780 122 K HA 0.000 4.321 4.320 0.002 0.000 0.191 122 K CA 0.000 56.204 56.287 -0.138 0.000 0.838 122 K CB 0.000 32.386 32.500 -0.191 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543